FIG 3.

(A) Representative position of MBX2319 (in thick sticks colored according to the atom type: red, oxygen; yellow, sulfur; dark blue, nitrogen; cyan, carbon; nonpolar hydrogens are removed) in the equilibrium phase of the MD simulation, compared to the initial pose from docking (thinner gray sticks). The DP (transparent red surface) and AP (green surface), the cleft (orange surface), and the tip of the G-loop (gray cartoon) are also shown. The residues that are within 3.5 Å from the ligand are shown as beads (red, green, orange, and yellow for those of distal and access pockets, cleft, and G-loop, respectively). Those shared by the two pockets are colored blue, while the bigger magenta beads represent residues F136, F178, F610, and F628 of the hydrophobic trap. The residues of the exit gate (far from the ligand) are shown as gray beads. (B) Closer view of interactions realized by the compound with residues within 3.5 Å in the docking geometry. (C) Closer view of interactions realized by the compound with residues within 3.5 Å in the final phase of the MD (also, the initial docking pose and conformation of the G-loop are shown in gray sticks and cartoon, respectively).